N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide

C14H22ClNO2S — CID 79580738

IUPACN-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
SMILESCCCN(Cc1ccccc1)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO2S/c1-3-9-16(11-14-7-5-4-6-8-14)19(17,18)12-13(2)10-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNFLAAZCHTMJWCZ-UHFFFAOYSA-N
MW303.85 g/mol
LogP3.10
Rot. Bonds8

About N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide

N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide (PubChem CID 79580738) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
PubChem CID79580738
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC NameN-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
SMILESCCCN(Cc1ccccc1)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO2S/c1-3-9-16(11-14-7-5-4-6-8-14)19(17,18)12-13(2)10-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNFLAAZCHTMJWCZ-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
3-chloro-N,2-dimethyl-N-phenylpropane-1-sulfonamide
CID 79580450
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide
CID 79580904
N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
CID 79555258
ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate
CID 79586231
N,N'-dibenzyl-N,N'-diethylmethanedisulfonamide
CID 90121532
N-benzyl-3-[methylsulfonyl(propyl)amino]-N-propan-2-ylpropanamide
CID 113135924
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 63666805

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide?
The IUPAC name of N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide (CID 79580738) is N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide.
What is the SMILES notation for N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide?
The canonical SMILES for N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide is CCCN(Cc1ccccc1)S(=O)(=O)CC(C)CCl.
What is the InChIKey of N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide?
The InChIKey is NFLAAZCHTMJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-3-9-16(11-14-7-5-4-6-8-14)19(17,18)12-13(2)10-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide?
N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide has a molecular weight of 303.85 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 79580738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).